[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate

C15H19NO5 — CID 87401432

IUPAC[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate
SMILESCO[C@](COC(N)=O)(Cc1ccccc1)[C@@H]1OC[C@@H]2O[C@H]21
InChIInChI=1S/C15H19NO5/c1-18-15(9-20-14(16)17,7-10-5-3-2-4-6-10)13-12-11(21-12)8-19-13/h2-6,11-13H,7-9H2,1H3,(H2,16,17)/t11-,12+,13+,15-/m0/s1
InChIKeyADTNMBUTSFWAEO-JLNYLFASSA-N
MW293.32 g/mol
LogP0.88
Rot. Bonds6

About [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate

[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate (PubChem CID 87401432) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate
PubChem CID87401432
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate
SMILESCO[C@](COC(N)=O)(Cc1ccccc1)[C@@H]1OC[C@@H]2O[C@H]21
InChIInChI=1S/C15H19NO5/c1-18-15(9-20-14(16)17,7-10-5-3-2-4-6-10)13-12-11(21-12)8-19-13/h2-6,11-13H,7-9H2,1H3,(H2,16,17)/t11-,12+,13+,15-/m0/s1
InChIKeyADTNMBUTSFWAEO-JLNYLFASSA-N
XLogP0.88
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate?
The IUPAC name of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate (CID 87401432) is [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate.
What is the SMILES notation for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate?
The canonical SMILES for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate is CO[C@](COC(N)=O)(Cc1ccccc1)[C@@H]1OC[C@@H]2O[C@H]21.
What is the InChIKey of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate?
The InChIKey is ADTNMBUTSFWAEO-JLNYLFASSA-N. The full InChI is InChI=1S/C15H19NO5/c1-18-15(9-20-14(16)17,7-10-5-3-2-4-6-10)13-12-11(21-12)8-19-13/h2-6,11-13H,7-9H2,1H3,(H2,16,17)/t11-,12+,13+,15-/m0/s1.
What are the key properties of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate?
[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate has a molecular weight of 293.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate is sourced from PubChem (CID 87401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).